we have used a variational approach to calculate some thermodynamic properties of the quasi-one dimensional liquid 3he such as the energy, entropy, free energy, equation of state and heat capacity at finite temperature. we have employed the lennard-jones potential as the inter-atomic interaction. we have seen that the total energy increases by increasing both temperature and density. as expecte...

The hydrogen bond (H-bond) energies are evaluated for 18 molecular crystals with 28 moderate and strong O-H···O bonds using the approaches based on the electron density properties, which are derived from the B3LYP/6-311G** calculations with periodic boundary conditions. The approaches considered explore linear relationships between the local electronic kinetic G(b) and potential V(b) densities ...

Acknowledgment. This work was Supported by the Department of Energy, Basic Energy Sciences (Grant DE-FG02-84ER13289). C.M.F. and J.T.R. thank R. J. Madix for allowing us the use of his high-resolution electron energy loss spectrometer. results in the stabilization of ethyl thiolate with respect to C-S bond cleavage. Low-temperature C-S bond cleavage at low exposure ultimately results in nonsele...

Single crystal adsorption calorimetry (SCAC) is a powerful new method for measuring adsorption and reaction energies. Particularly for hydrocarbons, where little or no information is available from either experiment or theory on welldefined surfaces, this method can provide crucially needed information. Assignment of the measured calorimetric heats to the appropriate surface reaction yields dir...

New chemical-state-specific scanned-energy mode photoelectron diffraction experiments and density functional theory calculations, applied to CO, CO/H, and N2 adsorption on Ni(100), show that chemisorption bond length changes associated with large changes in bond strength are small, but those associated with changes in bond order are much larger, and are similar to those found in molecular syste...

using hartree–fock (hf) and ِِdensity functional theory (dft) calculations the thermodynamic properties such as thermal energy , , thermal enthalpy , , thermal entropy , , thermal gibbs free energy , , heat capacity ,cv, and molecular structures of several species involving in keto↔enol tautomerism related to acetaldehyde (a), 5,5-dimethyl-1,3-cyclohexanedione (dimedone) and  acetylacetone (aa) h...

objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

the conformational analysis of the organic compounds specially the biologically active natural products has attracted the consideration of different research groups. therefore, in the present study the mp2/6-311+g(d,p)//b3lyp/6-311+g(d,p) level of theory was used to study the conformations of dapdiamide d. the identity of interactions in selected conformers was studied using atom in molecule ap...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...